5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride

C28H38ClNO2 — CID 45260428

IUPAC5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C28H37NO2.ClH/c30-27(28(18-8-9-19-28)26-14-6-2-7-15-26)31-23-11-3-10-20-29-21-16-25(17-22-29)24-12-4-1-5-13-24;/h1-2,4-7,12-15,25H,3,8-11,16-23H2;1H
InChIKeyBUEYFUKKSZBTJD-UHFFFAOYSA-N
MW456.07 g/mol
LogP6.51
Rot. Bonds9

About 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride

5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride (PubChem CID 45260428) has the molecular formula C28H38ClNO2 and a molecular weight of 456.07 g/mol. Its IUPAC name is 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
PubChem CID45260428
Molecular FormulaC28H38ClNO2
Molecular Weight456.07 g/mol
Exact Mass455.26
IUPAC Name5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride
SMILESCl.O=C(OCCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C28H37NO2.ClH/c30-27(28(18-8-9-19-28)26-14-6-2-7-15-26)31-23-11-3-10-20-29-21-16-25(17-22-29)24-12-4-1-5-13-24;/h1-2,4-7,12-15,25H,3,8-11,16-23H2;1H
InChIKeyBUEYFUKKSZBTJD-UHFFFAOYSA-N
XLogP6.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.07
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride (CID 45260428) is 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride is Cl.O=C(OCCCCCN1CCC(c2ccccc2)CC1)C1(c2ccccc2)CCCC1.
What is the InChIKey of 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
The InChIKey is BUEYFUKKSZBTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2.ClH/c30-27(28(18-8-9-19-28)26-14-6-2-7-15-26)31-23-11-3-10-20-29-21-16-25(17-22-29)24-12-4-1-5-13-24;/h1-2,4-7,12-15,25H,3,8-11,16-23H2;1H.
What are the key properties of 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride?
5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride has a molecular weight of 456.07 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylpiperidin-1-yl)pentyl 1-phenylcyclopentane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45260428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).